REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wrq_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 T N 0.067 114.620 114.554 -0.000 0.000 2.785 6 T HA 0.038 4.388 4.350 0.000 0.000 0.341 6 T C 1.605 176.304 174.700 -0.000 0.000 1.093 6 T CA -0.190 61.910 62.100 -0.000 0.000 1.103 6 T CB 0.657 69.525 68.868 -0.000 0.000 1.011 6 T HN 0.231 nan 8.240 nan 0.000 0.549 7 I N 1.301 121.870 120.570 -0.000 0.000 2.127 7 I HA -0.173 3.997 4.170 0.000 0.000 0.241 7 I C 2.733 178.850 176.117 -0.000 0.000 1.075 7 I CA 1.415 62.715 61.300 -0.000 0.000 1.334 7 I CB -0.819 37.181 38.000 -0.000 0.000 1.040 7 I HN 0.714 nan 8.210 nan 0.000 0.405 8 N N 0.406 119.106 118.700 -0.000 0.000 2.334 8 N HA -0.214 4.526 4.740 0.000 0.000 0.187 8 N C 1.732 177.242 175.510 -0.000 0.000 1.016 8 N CA 1.198 54.248 53.050 -0.000 0.000 0.879 8 N CB 0.006 38.493 38.487 -0.000 0.000 0.965 8 N HN 0.561 nan 8.380 nan 0.000 0.438 9 Q N -0.459 119.341 119.800 -0.000 0.000 2.389 9 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 9 Q C 1.949 177.949 176.000 -0.000 0.000 0.944 9 Q CA 0.216 56.019 55.803 -0.000 0.000 0.908 9 Q CB 0.452 29.190 28.738 -0.000 0.000 1.002 9 Q HN 0.411 nan 8.270 nan 0.000 0.493 10 L N -0.539 120.684 121.223 -0.000 0.000 2.102 10 L HA -0.083 4.257 4.340 0.000 0.000 0.202 10 L C 2.246 179.116 176.870 -0.000 0.000 1.076 10 L CA 0.627 55.467 54.840 -0.000 0.000 0.761 10 L CB -0.401 41.657 42.059 -0.000 0.000 0.921 10 L HN 0.053 nan 8.230 nan 0.000 0.444 11 V N 0.267 120.181 119.914 -0.000 0.000 2.392 11 V HA -0.298 3.822 4.120 0.000 0.000 0.249 11 V C 2.629 178.723 176.094 0.000 0.000 1.059 11 V CA 1.738 64.038 62.300 -0.000 0.000 1.051 11 V CB -0.688 31.135 31.823 -0.000 0.000 0.658 11 V HN 0.418 nan 8.190 nan 0.000 0.455 12 R N -0.031 120.469 120.500 0.000 0.000 2.062 12 R HA -0.099 4.241 4.340 0.000 0.000 0.231 12 R C 2.256 178.556 176.300 0.000 0.000 1.136 12 R CA 1.561 57.661 56.100 0.000 0.000 0.948 12 R CB -0.191 30.109 30.300 0.000 0.000 0.845 12 R HN 0.419 nan 8.270 nan 0.000 0.430 13 K N -0.911 119.489 120.400 0.000 0.000 2.367 13 K HA 0.175 4.495 4.320 0.000 0.000 0.195 13 K C 0.425 177.025 176.600 0.000 0.000 1.060 13 K CA 0.340 56.628 56.287 0.000 0.000 1.022 13 K CB 1.330 33.830 32.500 0.000 0.000 0.894 13 K HN 0.309 nan 8.250 nan 0.000 0.540 14 G N 2.160 110.960 108.800 0.000 0.000 2.939 14 G HA2 -0.262 3.698 3.960 0.000 0.000 0.278 14 G HA3 -0.262 3.698 3.960 0.000 0.000 0.278 14 G C -0.826 174.074 174.900 0.000 0.000 1.487 14 G CA -0.605 44.495 45.100 0.000 0.000 0.935 14 G HN 0.086 nan 8.290 nan 0.000 0.553 15 R N 0.432 120.931 120.500 -0.000 0.000 2.490 15 R HA 0.413 4.753 4.340 0.000 0.000 0.278 15 R C 0.380 176.680 176.300 -0.000 0.000 1.069 15 R CA -0.629 55.471 56.100 -0.000 0.000 1.080 15 R CB 1.188 31.488 30.300 -0.000 0.000 1.030 15 R HN 0.698 nan 8.270 nan 0.000 0.491 16 E N 2.190 122.390 120.200 0.000 0.000 2.194 16 E HA 0.069 4.419 4.350 0.000 0.000 0.284 16 E C -0.332 176.268 176.600 0.000 0.000 1.035 16 E CA -0.310 56.090 56.400 0.000 0.000 0.836 16 E CB 0.650 30.350 29.700 0.000 0.000 1.070 16 E HN 0.082 nan 8.360 nan 0.000 0.401 17 K N 3.102 123.502 120.400 0.000 0.000 2.149 17 K HA 0.064 4.384 4.320 0.000 0.000 0.245 17 K C 1.043 177.643 176.600 -0.000 0.000 1.024 17 K CA 0.284 56.570 56.287 -0.000 0.000 0.899 17 K CB 0.865 33.365 32.500 -0.000 0.000 1.038 17 K HN 0.459 nan 8.250 nan 0.000 0.496 18 V N 0.050 119.964 119.914 -0.001 0.000 2.238 18 V HA 0.021 4.141 4.120 0.000 0.000 0.235 18 V C 0.637 176.731 176.094 0.000 0.000 1.037 18 V CA 1.218 63.517 62.300 -0.001 0.000 0.991 18 V CB -0.807 31.015 31.823 -0.002 0.000 0.638 18 V HN 1.073 nan 8.190 nan 0.000 0.457 19 R N 0.839 121.339 120.500 0.000 0.000 1.134 19 R HA -0.115 4.225 4.340 0.000 0.000 0.422 19 R C -1.047 175.254 176.300 0.001 0.000 1.353 19 R CA 0.883 56.983 56.100 0.001 0.000 1.224 19 R CB -0.425 29.877 30.300 0.003 0.000 3.509 19 R HN 1.034 nan 8.270 nan 0.000 0.499 20 K N 3.948 124.349 120.400 0.002 0.000 2.525 20 K HA 0.380 4.700 4.320 0.000 0.000 0.254 20 K C -0.911 175.692 176.600 0.004 0.000 0.934 20 K CA -1.041 55.247 56.287 0.002 0.000 0.802 20 K CB 1.421 33.920 32.500 -0.001 0.000 1.295 20 K HN 0.525 nan 8.250 nan 0.000 0.433 21 K N 0.545 120.949 120.400 0.007 0.000 2.159 21 K HA 0.121 4.441 4.320 0.000 0.000 0.242 21 K C 0.180 176.786 176.600 0.010 0.000 1.043 21 K CA -0.252 56.043 56.287 0.013 0.000 0.856 21 K CB 0.227 32.737 32.500 0.016 0.000 1.072 21 K HN 0.609 nan 8.250 nan 0.000 0.514 22 S N 0.190 115.901 115.700 0.017 0.000 2.429 22 S HA 0.110 4.580 4.470 0.000 0.000 0.302 22 S C 0.564 175.165 174.600 0.001 0.000 1.115 22 S CA -0.568 57.639 58.200 0.010 0.000 1.095 22 S CB 0.708 63.922 63.200 0.022 0.000 0.987 22 S HN 0.526 nan 8.310 nan 0.000 0.474 23 K N 2.987 123.374 120.400 -0.022 0.000 2.519 23 K HA 0.060 4.380 4.320 0.000 0.000 0.196 23 K C -0.521 176.018 176.600 -0.101 0.000 1.041 23 K CA 0.670 56.928 56.287 -0.049 0.000 0.954 23 K CB 0.091 32.561 32.500 -0.050 0.000 0.774 23 K HN 0.509 nan 8.250 nan 0.000 0.480 24 V N 1.791 121.658 119.914 -0.078 0.000 2.663 24 V HA 0.134 4.254 4.120 0.000 0.000 0.286 24 V C -2.616 173.505 176.094 0.043 0.000 1.085 24 V CA -1.209 61.010 62.300 -0.135 0.000 0.916 24 V CB 1.752 33.459 31.823 -0.194 0.000 1.039 24 V HN 0.047 nan 8.190 nan 0.000 0.453 25 P HA 0.285 nan 4.420 nan 0.000 0.212 25 P C 0.672 178.064 177.300 0.154 0.000 1.816 25 P CA -0.122 63.104 63.100 0.210 0.000 0.944 25 P CB 0.953 32.873 31.700 0.368 0.000 1.896 26 A N 1.747 124.672 122.820 0.174 0.000 2.255 26 A HA 0.120 4.440 4.320 0.000 0.000 0.206 26 A C 0.847 178.390 177.584 -0.068 0.000 1.193 26 A CA 0.245 52.349 52.037 0.112 0.000 0.794 26 A CB -0.628 18.467 19.000 0.159 0.000 0.794 26 A HN 0.395 nan 8.150 nan 0.000 0.481 27 L N -2.673 118.478 121.223 -0.121 0.000 0.586 27 L HA -0.181 4.159 4.340 0.000 0.000 0.356 27 L C 0.371 177.199 176.870 -0.071 0.000 0.969 27 L CA 1.094 55.842 54.840 -0.153 0.000 1.223 27 L CB -0.838 41.068 42.059 -0.254 0.000 0.020 27 L HN 0.688 nan 8.230 nan 0.000 0.091 28 K N 0.797 121.163 120.400 -0.057 0.000 3.829 28 K HA -0.235 4.085 4.320 0.000 0.000 0.272 28 K C 1.055 177.636 176.600 -0.032 0.000 0.783 28 K CA 1.097 57.363 56.287 -0.035 0.000 0.588 28 K CB -1.736 30.745 32.500 -0.032 0.000 1.798 28 K HN 1.131 nan 8.250 nan 0.000 0.435 29 G N -0.010 108.773 108.800 -0.029 0.000 2.473 29 G HA2 -0.293 3.667 3.960 0.000 0.000 0.307 29 G HA3 -0.293 3.667 3.960 0.000 0.000 0.307 29 G C 0.347 175.218 174.900 -0.049 0.000 0.937 29 G CA 0.524 45.605 45.100 -0.033 0.000 0.947 29 G HN 0.782 nan 8.290 nan 0.000 0.513 30 A N -0.440 122.351 122.820 -0.047 0.000 2.351 30 A HA 0.717 5.037 4.320 0.000 0.000 0.257 30 A C 0.007 177.529 177.584 -0.103 0.000 1.087 30 A CA -0.436 51.565 52.037 -0.060 0.000 0.798 30 A CB 0.668 19.648 19.000 -0.034 0.000 1.033 30 A HN 0.232 nan 8.150 nan 0.000 0.488 31 P HA 0.054 nan 4.420 nan 0.000 0.206 31 P C -0.107 176.951 177.300 -0.403 0.000 1.209 31 P CA 0.941 63.780 63.100 -0.435 0.000 0.923 31 P CB -0.021 31.314 31.700 -0.609 0.000 0.761 32 F N -1.858 118.098 119.950 0.009 0.000 2.656 32 F HA 0.663 5.190 4.527 -0.000 0.000 0.394 32 F C 0.564 176.367 175.800 0.005 0.000 1.168 32 F CA -0.837 57.168 58.000 0.008 0.000 1.135 32 F CB 0.332 39.324 39.000 -0.013 0.000 1.480 32 F HN -0.300 nan 8.300 nan 0.000 0.500 33 R N 0.689 121.327 120.500 0.230 0.000 3.262 33 R HA 0.194 4.534 4.340 0.000 0.000 0.270 33 R C -1.077 175.267 176.300 0.073 0.000 1.147 33 R CA -0.663 55.507 56.100 0.117 0.000 1.189 33 R CB 1.021 31.360 30.300 0.065 0.000 1.271 33 R HN 0.778 nan 8.270 nan 0.000 0.447 34 R N 2.058 122.616 120.500 0.097 0.000 2.811 34 R HA 0.414 4.754 4.340 0.000 0.000 0.265 34 R C -0.601 175.752 176.300 0.089 0.000 1.026 34 R CA 1.086 57.262 56.100 0.126 0.000 1.142 34 R CB 0.663 31.159 30.300 0.327 0.000 1.027 34 R HN 0.730 nan 8.270 nan 0.000 0.465 35 G N 1.008 109.862 108.800 0.089 0.000 2.703 35 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 35 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 35 G C -1.500 173.443 174.900 0.072 0.000 1.451 35 G CA -0.733 44.402 45.100 0.058 0.000 0.869 35 G HN 0.507 nan 8.290 nan 0.000 0.516 36 V N -0.400 119.550 119.914 0.060 0.000 2.364 36 V HA 0.333 4.453 4.120 0.000 0.000 0.272 36 V C 0.717 176.842 176.094 0.052 0.000 1.036 36 V CA -1.170 61.169 62.300 0.065 0.000 0.880 36 V CB 0.735 32.594 31.823 0.060 0.000 0.991 36 V HN 0.819 nan 8.190 nan 0.000 0.460 37 C N 4.802 124.134 119.300 0.055 0.000 2.648 37 C HA 0.219 4.679 4.460 0.000 0.000 0.406 37 C C 2.007 177.020 174.990 0.038 0.000 1.406 37 C CA 0.996 60.034 59.018 0.033 0.000 1.610 37 C CB -0.245 27.509 27.740 0.024 0.000 2.451 37 C HN 1.130 nan 8.230 nan 0.000 0.608 38 T N 2.132 116.700 114.554 0.023 0.000 3.022 38 T HA 0.246 4.596 4.350 0.000 0.000 0.250 38 T C 0.097 174.800 174.700 0.005 0.000 1.060 38 T CA 0.337 62.452 62.100 0.026 0.000 1.013 38 T CB 0.172 69.055 68.868 0.025 0.000 0.982 38 T HN 0.464 nan 8.240 nan 0.000 0.508 39 V N 1.217 121.127 119.914 -0.007 0.000 2.817 39 V HA 0.468 4.588 4.120 0.000 0.000 0.303 39 V C -0.833 175.250 176.094 -0.018 0.000 1.151 39 V CA -0.983 61.308 62.300 -0.014 0.000 0.929 39 V CB 2.310 34.128 31.823 -0.008 0.000 1.030 39 V HN 0.005 nan 8.190 nan 0.000 0.427 40 V N 4.892 124.797 119.914 -0.016 0.000 2.233 40 V HA 0.374 4.494 4.120 0.000 0.000 0.261 40 V C 0.732 176.829 176.094 0.006 0.000 1.076 40 V CA -0.361 61.938 62.300 -0.003 0.000 1.001 40 V CB 0.603 32.451 31.823 0.041 0.000 1.206 40 V HN 0.763 nan 8.190 nan 0.000 0.468 41 R N 1.028 121.524 120.500 -0.007 0.000 2.828 41 R HA 0.459 4.799 4.340 0.000 0.000 0.270 41 R C 0.289 176.592 176.300 0.004 0.000 1.244 41 R CA 0.128 56.228 56.100 0.000 0.000 1.143 41 R CB 1.168 31.467 30.300 -0.002 0.000 1.128 41 R HN 0.532 nan 8.270 nan 0.000 0.587 42 T N -0.552 114.007 114.554 0.009 0.000 2.933 42 T HA 0.526 4.876 4.350 0.000 0.000 0.305 42 T C -1.406 173.299 174.700 0.009 0.000 1.092 42 T CA -0.669 61.440 62.100 0.014 0.000 1.008 42 T CB 0.998 69.877 68.868 0.019 0.000 1.102 42 T HN 0.357 nan 8.240 nan 0.000 0.469 43 V N 1.383 121.301 119.914 0.007 0.000 2.808 43 V HA 0.769 4.889 4.120 0.000 0.000 0.308 43 V C 0.129 176.214 176.094 -0.015 0.000 1.099 43 V CA -0.839 61.458 62.300 -0.006 0.000 0.920 43 V CB 1.244 33.059 31.823 -0.013 0.000 1.014 43 V HN 0.989 nan 8.190 nan 0.000 0.425 44 T N 5.178 119.723 114.554 -0.015 0.000 2.901 44 T HA 0.506 4.856 4.350 0.000 0.000 0.301 44 T C -1.713 172.968 174.700 -0.031 0.000 1.012 44 T CA -0.473 61.616 62.100 -0.018 0.000 1.135 44 T CB 0.744 69.605 68.868 -0.013 0.000 0.936 44 T HN 0.824 nan 8.240 nan 0.000 0.539 45 P HA 0.196 nan 4.420 nan 0.000 0.285 45 P C 0.727 178.004 177.300 -0.038 0.000 1.282 45 P CA -0.596 62.473 63.100 -0.051 0.000 0.778 45 P CB 0.504 32.174 31.700 -0.049 0.000 1.222 46 K N 0.113 120.489 120.400 -0.040 0.000 2.613 46 K HA -0.018 4.302 4.320 0.000 0.000 0.186 46 K C 1.483 178.070 176.600 -0.021 0.000 1.126 46 K CA 0.730 57.000 56.287 -0.029 0.000 1.230 46 K CB -0.314 32.169 32.500 -0.029 0.000 1.713 46 K HN 0.147 nan 8.250 nan 0.000 0.491 47 K N -0.199 120.190 120.400 -0.018 0.000 2.467 47 K HA 0.098 4.418 4.320 0.000 0.000 0.231 47 K C -1.045 175.548 176.600 -0.012 0.000 1.065 47 K CA 0.162 56.441 56.287 -0.013 0.000 1.004 47 K CB -0.724 31.770 32.500 -0.011 0.000 1.309 47 K HN 0.261 nan 8.250 nan 0.000 0.462 48 P HA -0.188 nan 4.420 nan 0.000 0.218 48 P C -0.654 176.641 177.300 -0.008 0.000 1.150 48 P CA 1.437 64.532 63.100 -0.008 0.000 0.841 48 P CB -0.169 31.527 31.700 -0.007 0.000 0.784 49 N N -0.656 118.037 118.700 -0.012 0.000 2.417 49 N HA 0.371 5.111 4.740 0.000 0.000 0.300 49 N C -0.687 174.814 175.510 -0.015 0.000 1.102 49 N CA -0.537 52.506 53.050 -0.012 0.000 0.886 49 N CB 1.409 39.887 38.487 -0.015 0.000 1.203 49 N HN -0.056 nan 8.380 nan 0.000 0.496 50 S N 0.690 116.383 115.700 -0.011 0.000 2.549 50 S HA 0.905 5.375 4.470 0.000 0.000 0.280 50 S C -1.279 173.317 174.600 -0.007 0.000 1.109 50 S CA -0.153 58.041 58.200 -0.011 0.000 0.905 50 S CB 1.525 64.721 63.200 -0.007 0.000 1.081 50 S HN 0.851 nan 8.310 nan 0.000 0.477 51 A N 2.283 125.098 122.820 -0.008 0.000 2.366 51 A HA 0.401 4.721 4.320 0.000 0.000 0.288 51 A C -2.201 175.382 177.584 -0.001 0.000 1.012 51 A CA -0.736 51.300 52.037 -0.001 0.000 0.554 51 A CB -0.153 18.850 19.000 0.004 0.000 1.527 51 A HN 1.022 nan 8.150 nan 0.000 0.659 52 L N 0.669 121.898 121.223 0.011 0.000 2.502 52 L HA 0.458 4.798 4.340 0.000 0.000 0.247 52 L C -0.161 176.730 176.870 0.035 0.000 1.180 52 L CA -0.805 54.044 54.840 0.016 0.000 0.956 52 L CB 0.632 42.703 42.059 0.021 0.000 1.282 52 L HN 0.608 nan 8.230 nan 0.000 0.470 53 R N 1.505 122.017 120.500 0.021 0.000 2.480 53 R HA 0.035 4.375 4.340 0.000 0.000 0.303 53 R C -0.104 176.288 176.300 0.153 0.000 0.985 53 R CA 0.151 56.294 56.100 0.072 0.000 1.051 53 R CB -0.101 30.123 30.300 -0.127 0.000 0.935 53 R HN 0.182 nan 8.270 nan 0.000 0.410 54 K N 2.023 122.572 120.400 0.248 0.000 2.315 54 K HA 0.226 4.546 4.320 0.000 0.000 0.291 54 K C -0.405 176.219 176.600 0.041 0.000 1.074 54 K CA -0.092 56.213 56.287 0.029 0.000 0.936 54 K CB 0.887 33.272 32.500 -0.192 0.000 1.049 54 K HN 0.297 nan 8.250 nan 0.000 0.471 55 V N 1.125 121.056 119.914 0.029 0.000 3.074 55 V HA 0.900 5.020 4.120 0.000 0.000 0.314 55 V C -1.423 174.643 176.094 -0.047 0.000 1.117 55 V CA -0.762 61.556 62.300 0.029 0.000 1.014 55 V CB 2.089 33.959 31.823 0.079 0.000 1.057 55 V HN 0.737 nan 8.190 nan 0.000 0.438 56 A N 3.843 126.633 122.820 -0.050 0.000 2.539 56 A HA 0.782 5.102 4.320 0.000 0.000 0.296 56 A C -1.182 176.385 177.584 -0.030 0.000 1.073 56 A CA -0.858 51.151 52.037 -0.046 0.000 0.700 56 A CB 1.775 20.736 19.000 -0.065 0.000 1.296 56 A HN 0.756 nan 8.150 nan 0.000 0.405 57 K N 1.062 121.450 120.400 -0.021 0.000 2.211 57 K HA 0.593 4.913 4.320 0.000 0.000 0.275 57 K C -0.868 175.721 176.600 -0.019 0.000 1.024 57 K CA -0.482 55.793 56.287 -0.021 0.000 0.887 57 K CB 1.722 34.214 32.500 -0.013 0.000 1.084 57 K HN 0.507 nan 8.250 nan 0.000 0.463 58 V N 1.330 121.227 119.914 -0.029 0.000 2.715 58 V HA 0.474 4.594 4.120 0.000 0.000 0.310 58 V C -0.215 175.872 176.094 -0.012 0.000 1.054 58 V CA -1.212 61.077 62.300 -0.018 0.000 0.928 58 V CB 1.755 33.563 31.823 -0.026 0.000 1.007 58 V HN 0.734 nan 8.190 nan 0.000 0.437 59 R N 3.447 123.953 120.500 0.011 0.000 2.278 59 R HA 0.450 4.790 4.340 0.000 0.000 0.322 59 R C -0.765 175.554 176.300 0.032 0.000 1.058 59 R CA -0.625 55.490 56.100 0.026 0.000 0.991 59 R CB 0.397 30.715 30.300 0.030 0.000 1.140 59 R HN 0.662 nan 8.270 nan 0.000 0.518 60 L N 2.890 124.132 121.223 0.032 0.000 2.482 60 L HA 0.010 4.350 4.340 0.000 0.000 0.273 60 L C 2.022 178.912 176.870 0.033 0.000 1.228 60 L CA 0.723 55.575 54.840 0.021 0.000 0.827 60 L CB 0.824 42.874 42.059 -0.014 0.000 1.099 60 L HN 0.751 nan 8.230 nan 0.000 0.494 61 T N -2.919 111.650 114.554 0.026 0.000 3.077 61 T HA -0.084 4.266 4.350 0.000 0.000 0.269 61 T C 0.960 175.666 174.700 0.011 0.000 1.146 61 T CA 0.803 62.919 62.100 0.027 0.000 1.091 61 T CB -0.398 68.489 68.868 0.032 0.000 0.892 61 T HN 0.581 nan 8.240 nan 0.000 0.533 62 S N 0.455 116.146 115.700 -0.015 0.000 2.704 62 S HA 0.536 5.006 4.470 0.000 0.000 0.241 62 S C 1.569 176.211 174.600 0.070 0.000 1.264 62 S CA -0.351 57.813 58.200 -0.061 0.000 1.236 62 S CB -0.426 62.620 63.200 -0.255 0.000 0.928 62 S HN 0.807 nan 8.310 nan 0.000 0.492 63 G N 0.540 109.407 108.800 0.111 0.000 2.360 63 G HA2 -0.325 3.635 3.960 0.000 0.000 0.302 63 G HA3 -0.325 3.635 3.960 0.000 0.000 0.302 63 G C -0.030 175.030 174.900 0.267 0.000 0.985 63 G CA 0.963 46.160 45.100 0.161 0.000 0.767 63 G HN 0.591 nan 8.290 nan 0.000 0.513 64 Y N -0.874 119.420 120.300 -0.010 0.000 2.593 64 Y HA 0.719 5.269 4.550 0.000 0.000 0.330 64 Y C 0.779 176.655 175.900 -0.041 0.000 1.223 64 Y CA -1.742 56.343 58.100 -0.025 0.000 1.350 64 Y CB 1.322 39.758 38.460 -0.039 0.000 1.499 64 Y HN 0.146 nan 8.280 nan 0.000 0.554 65 E N 1.246 121.496 120.200 0.084 0.000 2.651 65 E HA 0.430 4.780 4.350 0.000 0.000 0.360 65 E C -2.143 174.434 176.600 -0.040 0.000 0.932 65 E CA -0.156 56.248 56.400 0.005 0.000 0.761 65 E CB 0.909 30.606 29.700 -0.005 0.000 1.462 65 E HN 0.453 nan 8.360 nan 0.000 0.392 66 V N -0.097 119.765 119.914 -0.087 0.000 3.074 66 V HA 0.717 4.837 4.120 0.000 0.000 0.314 66 V C 0.086 176.121 176.094 -0.098 0.000 1.117 66 V CA -0.735 61.494 62.300 -0.118 0.000 1.014 66 V CB 1.713 33.344 31.823 -0.321 0.000 1.057 66 V HN 0.441 nan 8.190 nan 0.000 0.438 67 T N 1.853 116.394 114.554 -0.022 0.000 2.869 67 T HA 0.743 5.093 4.350 0.000 0.000 0.295 67 T C 0.034 174.757 174.700 0.039 0.000 0.987 67 T CA 0.316 62.422 62.100 0.009 0.000 1.109 67 T CB 1.080 69.969 68.868 0.036 0.000 0.932 67 T HN 1.530 nan 8.240 nan 0.000 0.518 68 A N 2.699 125.529 122.820 0.018 0.000 2.374 68 A HA 0.593 4.913 4.320 0.000 0.000 0.305 68 A C -1.127 176.463 177.584 0.010 0.000 1.053 68 A CA -0.853 51.206 52.037 0.037 0.000 0.726 68 A CB 0.916 19.918 19.000 0.003 0.000 1.229 68 A HN 0.769 nan 8.150 nan 0.000 0.431 69 Y N 2.600 122.780 120.300 -0.200 0.000 2.336 69 Y HA 0.561 5.111 4.550 -0.000 0.000 0.331 69 Y C -0.132 175.609 175.900 -0.265 0.000 1.211 69 Y CA -0.640 57.298 58.100 -0.269 0.000 1.346 69 Y CB 0.494 38.727 38.460 -0.379 0.000 1.271 69 Y HN 0.536 nan 8.280 nan 0.000 0.538 70 I N 8.288 128.308 120.570 -0.916 0.000 2.336 70 I HA 0.327 4.497 4.170 0.000 0.000 0.292 70 I C -2.292 173.099 176.117 -1.210 0.000 0.991 70 I CA -2.032 58.775 61.300 -0.821 0.000 1.227 70 I CB 1.455 39.077 38.000 -0.631 0.000 1.366 70 I HN 0.513 nan 8.210 nan 0.000 0.466 71 P HA 0.411 nan 4.420 nan 0.000 0.281 71 P C 0.032 177.024 177.300 -0.513 0.000 1.281 71 P CA 0.086 62.865 63.100 -0.534 0.000 0.811 71 P CB 0.852 32.398 31.700 -0.256 0.000 1.154 72 G N 0.001 108.435 108.800 -0.609 0.000 2.894 72 G HA2 -0.186 3.774 3.960 0.000 0.000 0.247 72 G HA3 -0.186 3.774 3.960 0.000 0.000 0.247 72 G C -1.000 173.764 174.900 -0.227 0.000 1.442 72 G CA -0.615 44.184 45.100 -0.502 0.000 0.897 72 G HN 0.560 nan 8.290 nan 0.000 0.550 73 E N 0.900 121.014 120.200 -0.143 0.000 2.130 73 E HA 0.507 4.857 4.350 0.000 0.000 0.284 73 E C 0.758 177.338 176.600 -0.033 0.000 1.018 73 E CA 0.209 56.574 56.400 -0.057 0.000 0.817 73 E CB 1.020 30.701 29.700 -0.031 0.000 1.078 73 E HN 2.037 nan 8.360 nan 0.000 0.396 74 G N 3.013 111.825 108.800 0.019 0.000 2.781 74 G HA2 -0.146 3.814 3.960 0.000 0.000 0.683 74 G HA3 -0.146 3.814 3.960 0.000 0.000 0.683 74 G C -0.676 174.300 174.900 0.126 0.000 1.390 74 G CA -0.296 44.838 45.100 0.057 0.000 0.850 74 G HN 0.907 nan 8.290 nan 0.000 0.557 75 H N -1.252 117.772 119.070 -0.076 0.000 2.951 75 H HA 0.413 4.969 4.556 -0.000 0.000 0.292 75 H C -0.694 174.600 175.328 -0.057 0.000 1.412 75 H CA -0.367 55.634 56.048 -0.079 0.000 1.206 75 H CB 0.540 30.240 29.762 -0.103 0.000 1.862 75 H HN 1.146 nan 8.280 nan 0.000 0.502 76 N N 2.175 120.815 118.700 -0.099 0.000 3.040 76 N HA 0.220 4.960 4.740 0.000 0.000 0.305 76 N C -1.004 174.495 175.510 -0.019 0.000 1.611 76 N CA -0.384 52.593 53.050 -0.121 0.000 1.049 76 N CB 0.119 38.574 38.487 -0.054 0.000 1.342 76 N HN 0.445 nan 8.380 nan 0.000 0.497 77 L N 0.782 122.038 121.223 0.055 0.000 2.322 77 L HA 0.409 4.749 4.340 0.000 0.000 0.281 77 L C 0.223 177.107 176.870 0.024 0.000 1.014 77 L CA -0.677 54.235 54.840 0.121 0.000 0.815 77 L CB 1.846 44.056 42.059 0.253 0.000 1.247 77 L HN 0.168 nan 8.230 nan 0.000 0.421 78 Q N 1.307 121.084 119.800 -0.039 0.000 2.252 78 Q HA 0.163 4.503 4.340 0.000 0.000 0.256 78 Q C 0.423 176.299 176.000 -0.207 0.000 1.020 78 Q CA -0.754 54.956 55.803 -0.155 0.000 0.913 78 Q CB 1.755 30.349 28.738 -0.241 0.000 1.286 78 Q HN 0.480 nan 8.270 nan 0.000 0.480 79 E N 1.293 121.286 120.200 -0.344 0.000 2.533 79 E HA -0.173 4.177 4.350 0.000 0.000 0.201 79 E C -0.221 176.253 176.600 -0.210 0.000 1.097 79 E CA 0.858 57.109 56.400 -0.249 0.000 0.887 79 E CB 0.053 29.634 29.700 -0.199 0.000 0.855 79 E HN 0.711 nan 8.360 nan 0.000 0.540 80 H N -2.408 116.673 119.070 0.019 0.000 3.233 80 H HA 0.308 4.864 4.556 -0.000 0.000 0.232 80 H C -0.616 174.726 175.328 0.023 0.000 1.322 80 H CA -0.531 55.528 56.048 0.018 0.000 1.043 80 H CB -0.512 29.258 29.762 0.013 0.000 2.572 80 H HN -0.154 nan 8.280 nan 0.000 0.597 81 S N 1.948 117.710 115.700 0.105 0.000 2.475 81 S HA 0.281 4.751 4.470 0.000 0.000 0.281 81 S C 0.857 175.517 174.600 0.099 0.000 1.198 81 S CA -0.506 57.755 58.200 0.102 0.000 1.063 81 S CB 1.984 65.222 63.200 0.064 0.000 0.972 81 S HN 0.218 nan 8.310 nan 0.000 0.486 82 V N 4.272 124.257 119.914 0.119 0.000 2.999 82 V HA 0.239 4.359 4.120 0.000 0.000 0.307 82 V C 0.397 176.601 176.094 0.184 0.000 1.084 82 V CA 0.176 62.572 62.300 0.160 0.000 1.155 82 V CB 0.640 32.568 31.823 0.175 0.000 0.975 82 V HN 0.674 nan 8.190 nan 0.000 0.490 83 V N 3.523 123.540 119.914 0.172 0.000 3.202 83 V HA 0.533 4.653 4.120 0.000 0.000 0.306 83 V C -0.718 175.277 176.094 -0.164 0.000 1.283 83 V CA -0.736 61.570 62.300 0.009 0.000 1.065 83 V CB 2.269 34.079 31.823 -0.023 0.000 1.079 83 V HN 0.694 nan 8.190 nan 0.000 0.448 84 L N 1.770 122.786 121.223 -0.346 0.000 2.362 84 L HA 0.658 4.998 4.340 0.000 0.000 0.275 84 L C -1.607 175.135 176.870 -0.214 0.000 0.998 84 L CA -0.703 53.888 54.840 -0.415 0.000 0.820 84 L CB 1.711 43.349 42.059 -0.701 0.000 1.270 84 L HN 0.557 nan 8.230 nan 0.000 0.415 85 I N 4.557 125.078 120.570 -0.081 0.000 2.336 85 I HA 0.335 4.505 4.170 0.000 0.000 0.292 85 I C 0.651 176.863 176.117 0.160 0.000 0.991 85 I CA 0.067 61.386 61.300 0.033 0.000 1.227 85 I CB 1.535 39.573 38.000 0.064 0.000 1.366 85 I HN 0.653 nan 8.210 nan 0.000 0.466 86 R N 4.526 125.132 120.500 0.176 0.000 0.930 86 R HA 0.527 4.867 4.340 0.000 0.000 0.070 86 R C 0.415 176.956 176.300 0.401 0.000 0.839 86 R CA 0.667 56.973 56.100 0.343 0.000 2.097 86 R CB -0.185 30.220 30.300 0.175 0.000 0.677 86 R HN 0.686 nan 8.270 nan 0.000 0.749 87 G N -0.547 108.427 108.800 0.290 0.000 5.473 87 G HA2 0.236 4.196 3.960 0.000 0.000 0.206 87 G HA3 0.236 4.196 3.960 0.000 0.000 0.206 87 G C -0.857 174.105 174.900 0.104 0.000 0.904 87 G CA -0.058 45.151 45.100 0.182 0.000 0.697 87 G HN 0.661 nan 8.290 nan 0.000 0.279 88 G N 0.567 109.472 108.800 0.176 0.000 2.470 88 G HA2 0.641 4.601 3.960 0.000 0.000 0.320 88 G HA3 0.641 4.601 3.960 0.000 0.000 0.320 88 G C -0.122 174.993 174.900 0.359 0.000 1.245 88 G CA -0.934 44.241 45.100 0.126 0.000 0.935 88 G HN 0.605 nan 8.290 nan 0.000 0.476 89 R N 0.204 120.800 120.500 0.160 0.000 2.457 89 R HA 0.558 4.898 4.340 0.000 0.000 0.284 89 R C -0.788 175.626 176.300 0.191 0.000 1.024 89 R CA -0.662 55.513 56.100 0.126 0.000 1.025 89 R CB 1.605 31.912 30.300 0.011 0.000 1.063 89 R HN 0.141 nan 8.270 nan 0.000 0.493 90 V N 2.839 122.825 119.914 0.120 0.000 2.219 90 V HA 0.126 4.246 4.120 0.000 0.000 0.267 90 V C 0.188 176.268 176.094 -0.023 0.000 1.266 90 V CA -0.746 61.586 62.300 0.054 0.000 1.270 90 V CB -0.184 31.553 31.823 -0.143 0.000 1.356 90 V HN 0.758 nan 8.190 nan 0.000 0.490 91 K N 2.662 123.067 120.400 0.007 0.000 1.882 91 K HA -0.126 4.194 4.320 0.000 0.000 0.205 91 K C 0.401 176.983 176.600 -0.030 0.000 1.100 91 K CA 1.024 57.305 56.287 -0.010 0.000 1.350 91 K CB -0.908 31.592 32.500 0.000 0.000 0.997 91 K HN 0.687 nan 8.250 nan 0.000 0.251 92 D N 1.237 121.606 120.400 -0.051 0.000 3.809 92 D HA 0.060 4.700 4.640 0.000 0.000 0.318 92 D C -1.196 175.055 176.300 -0.081 0.000 0.800 92 D CA -0.101 53.861 54.000 -0.063 0.000 0.820 92 D CB -0.247 40.506 40.800 -0.078 0.000 1.740 92 D HN 0.284 nan 8.370 nan 0.000 0.225 93 L N -0.223 120.956 121.223 -0.075 0.000 2.424 93 L HA 0.685 5.025 4.340 0.000 0.000 0.258 93 L C -2.034 174.815 176.870 -0.035 0.000 0.995 93 L CA -1.981 52.817 54.840 -0.069 0.000 0.821 93 L CB 1.288 43.283 42.059 -0.106 0.000 1.383 93 L HN -0.267 nan 8.230 nan 0.000 0.410 94 P HA 0.007 nan 4.420 nan 0.000 0.330 94 P C 0.589 177.896 177.300 0.012 0.000 1.436 94 P CA -0.156 62.941 63.100 -0.005 0.000 0.845 94 P CB 0.098 31.796 31.700 -0.003 0.000 2.027 95 G N -0.392 108.424 108.800 0.027 0.000 2.707 95 G HA2 0.126 4.086 3.960 0.000 0.000 0.271 95 G HA3 0.126 4.086 3.960 0.000 0.000 0.271 95 G C -0.095 174.863 174.900 0.096 0.000 0.681 95 G CA 0.073 45.208 45.100 0.059 0.000 2.072 95 G HN 0.223 nan 8.290 nan 0.000 0.569 96 V N 0.572 120.540 119.914 0.089 0.000 2.727 96 V HA 0.177 4.297 4.120 0.000 0.000 0.336 96 V C 1.428 177.618 176.094 0.159 0.000 1.228 96 V CA -0.696 61.681 62.300 0.127 0.000 1.270 96 V CB 0.006 31.856 31.823 0.044 0.000 1.486 96 V HN 0.578 nan 8.190 nan 0.000 0.638 97 R N -0.031 120.564 120.500 0.158 0.000 2.341 97 R HA 0.006 4.346 4.340 0.000 0.000 0.213 97 R C -0.253 175.966 176.300 -0.135 0.000 1.082 97 R CA 0.962 57.012 56.100 -0.083 0.000 1.017 97 R CB -0.157 29.938 30.300 -0.342 0.000 0.860 97 R HN 0.565 nan 8.270 nan 0.000 0.473 98 Y N -1.465 118.899 120.300 0.106 0.000 2.549 98 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 98 Y C -0.023 175.957 175.900 0.133 0.000 1.053 98 Y CA -1.741 56.444 58.100 0.142 0.000 1.105 98 Y CB 0.765 39.290 38.460 0.108 0.000 1.258 98 Y HN -0.154 nan 8.280 nan 0.000 0.478 99 H N 0.517 119.732 119.070 0.242 0.000 2.492 99 H HA 0.529 5.085 4.556 0.000 0.000 0.345 99 H C -0.516 174.855 175.328 0.072 0.000 1.136 99 H CA -0.589 55.549 56.048 0.151 0.000 1.202 99 H CB 1.380 31.217 29.762 0.126 0.000 1.524 99 H HN 0.605 nan 8.280 nan 0.000 0.506 100 I N 2.364 122.966 120.570 0.053 0.000 2.764 100 I HA 0.126 4.296 4.170 0.000 0.000 0.294 100 I C -0.413 175.678 176.117 -0.044 0.000 1.045 100 I CA -0.595 60.685 61.300 -0.035 0.000 1.340 100 I CB 0.985 38.921 38.000 -0.108 0.000 1.436 100 I HN 0.250 nan 8.210 nan 0.000 0.567 101 V N 5.827 125.657 119.914 -0.142 0.000 2.313 101 V HA 0.352 4.472 4.120 0.000 0.000 0.278 101 V C 0.014 176.014 176.094 -0.157 0.000 1.017 101 V CA -1.014 61.171 62.300 -0.193 0.000 0.823 101 V CB 0.830 32.413 31.823 -0.400 0.000 1.010 101 V HN 0.577 nan 8.190 nan 0.000 0.443 102 R N 3.074 123.526 120.500 -0.079 0.000 2.570 102 R HA 0.347 4.687 4.340 0.000 0.000 0.277 102 R C 1.340 177.612 176.300 -0.046 0.000 1.039 102 R CA 0.676 56.747 56.100 -0.048 0.000 1.065 102 R CB -0.070 30.233 30.300 0.006 0.000 0.964 102 R HN 1.250 nan 8.270 nan 0.000 0.428 103 G N 0.460 109.241 108.800 -0.032 0.000 2.131 103 G HA2 -0.236 3.724 3.960 0.000 0.000 0.223 103 G HA3 -0.236 3.724 3.960 0.000 0.000 0.223 103 G C -0.338 174.554 174.900 -0.015 0.000 0.990 103 G CA 0.059 45.151 45.100 -0.013 0.000 0.671 103 G HN 0.434 nan 8.290 nan 0.000 0.521 104 V N -0.426 119.460 119.914 -0.047 0.000 2.709 104 V HA 0.781 4.901 4.120 0.000 0.000 0.308 104 V C 0.686 176.833 176.094 0.088 0.000 1.062 104 V CA -1.026 61.255 62.300 -0.031 0.000 0.901 104 V CB 0.963 32.611 31.823 -0.292 0.000 1.003 104 V HN 0.709 nan 8.190 nan 0.000 0.425 105 Y N 0.690 120.983 120.300 -0.012 0.000 2.855 105 Y HA -0.380 4.170 4.550 -0.000 0.000 0.414 105 Y C 1.576 177.475 175.900 -0.002 0.000 1.503 105 Y CA 0.318 58.416 58.100 -0.004 0.000 1.572 105 Y CB -0.816 37.642 38.460 -0.003 0.000 1.659 105 Y HN 0.709 nan 8.280 nan 0.000 0.429 106 D N 0.397 120.913 120.400 0.193 0.000 2.239 106 D HA -0.069 4.571 4.640 0.000 0.000 0.202 106 D C 0.829 177.175 176.300 0.076 0.000 0.993 106 D CA 1.575 55.637 54.000 0.104 0.000 0.874 106 D CB -0.332 40.523 40.800 0.092 0.000 0.922 106 D HN 0.617 nan 8.370 nan 0.000 0.464 107 A N 0.432 123.296 122.820 0.073 0.000 2.541 107 A HA 0.456 4.776 4.320 0.000 0.000 0.293 107 A C 0.832 178.428 177.584 0.020 0.000 1.307 107 A CA 0.099 52.153 52.037 0.029 0.000 0.978 107 A CB -0.519 18.472 19.000 -0.014 0.000 1.111 107 A HN 0.226 nan 8.150 nan 0.000 0.535 108 A N 2.920 125.752 122.820 0.021 0.000 2.339 108 A HA 0.544 4.864 4.320 0.000 0.000 0.272 108 A C 1.261 178.848 177.584 0.005 0.000 1.182 108 A CA 0.410 52.456 52.037 0.014 0.000 0.819 108 A CB -0.405 18.599 19.000 0.007 0.000 1.115 108 A HN 1.317 nan 8.150 nan 0.000 0.512 109 G N -2.181 106.623 108.800 0.007 0.000 3.137 109 G HA2 0.489 4.449 3.960 0.000 0.000 0.163 109 G HA3 0.489 4.449 3.960 0.000 0.000 0.163 109 G C -0.717 174.184 174.900 0.003 0.000 1.602 109 G CA 0.323 45.430 45.100 0.011 0.000 1.067 109 G HN 1.167 nan 8.290 nan 0.000 0.568 110 V N 0.527 120.450 119.914 0.015 0.000 2.567 110 V HA 0.365 4.485 4.120 0.000 0.000 0.298 110 V C -0.154 175.948 176.094 0.014 0.000 1.047 110 V CA -0.977 61.325 62.300 0.003 0.000 0.880 110 V CB 1.433 33.252 31.823 -0.006 0.000 1.009 110 V HN 0.748 nan 8.190 nan 0.000 0.429 111 K N 2.977 123.379 120.400 0.003 0.000 2.202 111 K HA 0.260 4.580 4.320 0.000 0.000 0.264 111 K C 0.226 176.832 176.600 0.009 0.000 1.010 111 K CA 0.111 56.401 56.287 0.006 0.000 0.940 111 K CB 0.613 33.112 32.500 -0.002 0.000 0.983 111 K HN 0.759 nan 8.250 nan 0.000 0.475 112 D N -0.282 120.125 120.400 0.012 0.000 2.911 112 D HA -0.165 4.475 4.640 0.000 0.000 0.199 112 D C -0.325 175.990 176.300 0.025 0.000 1.041 112 D CA 1.017 55.026 54.000 0.015 0.000 1.013 112 D CB -0.617 40.189 40.800 0.010 0.000 1.093 112 D HN 0.567 nan 8.370 nan 0.000 0.431 113 R N 1.036 121.557 120.500 0.035 0.000 2.539 113 R HA 0.419 4.759 4.340 0.000 0.000 0.275 113 R C 1.247 177.574 176.300 0.044 0.000 1.077 113 R CA 0.464 56.597 56.100 0.055 0.000 1.097 113 R CB 0.643 30.993 30.300 0.084 0.000 1.018 113 R HN 0.034 nan 8.270 nan 0.000 0.483 114 K N 1.197 121.625 120.400 0.046 0.000 2.711 114 K HA 0.172 4.492 4.320 0.000 0.000 0.197 114 K C 0.424 177.039 176.600 0.025 0.000 1.535 114 K CA -0.361 55.944 56.287 0.030 0.000 1.170 114 K CB 0.313 32.827 32.500 0.024 0.000 1.596 114 K HN 0.294 nan 8.250 nan 0.000 0.584 115 K N 1.627 122.046 120.400 0.031 0.000 3.098 115 K HA 0.176 4.496 4.320 0.000 0.000 0.297 115 K C 0.349 176.944 176.600 -0.008 0.000 1.088 115 K CA 0.291 56.587 56.287 0.014 0.000 1.451 115 K CB -0.517 31.995 32.500 0.020 0.000 1.804 115 K HN -0.121 nan 8.250 nan 0.000 0.594 116 S N 2.675 118.349 115.700 -0.042 0.000 2.964 116 S HA -0.038 4.432 4.470 0.000 0.000 0.356 116 S C 1.243 175.770 174.600 -0.122 0.000 1.118 116 S CA 0.241 58.370 58.200 -0.118 0.000 1.581 116 S CB -0.278 62.791 63.200 -0.219 0.000 1.227 116 S HN 0.257 nan 8.310 nan 0.000 0.594 117 R N 1.960 122.424 120.500 -0.060 0.000 2.055 117 R HA 0.004 4.344 4.340 0.000 0.000 0.221 117 R C 2.679 178.961 176.300 -0.030 0.000 1.154 117 R CA 0.961 57.053 56.100 -0.012 0.000 0.975 117 R CB -0.878 29.427 30.300 0.008 0.000 0.869 117 R HN 0.618 nan 8.270 nan 0.000 0.437 118 S N 1.367 117.040 115.700 -0.045 0.000 2.422 118 S HA -0.190 4.280 4.470 0.000 0.000 0.241 118 S C 0.628 175.191 174.600 -0.062 0.000 1.076 118 S CA 1.508 59.684 58.200 -0.041 0.000 1.066 118 S CB -0.132 63.042 63.200 -0.044 0.000 0.890 118 S HN 0.183 nan 8.310 nan 0.000 0.465 119 K N 0.465 120.776 120.400 -0.149 0.000 2.266 119 K HA 0.335 4.655 4.320 0.000 0.000 0.274 119 K C -0.875 175.574 176.600 -0.252 0.000 1.090 119 K CA -0.271 55.875 56.287 -0.235 0.000 0.925 119 K CB 0.251 32.497 32.500 -0.423 0.000 1.225 119 K HN 0.619 nan 8.250 nan 0.000 0.458 120 Y N 0.432 120.716 120.300 -0.027 0.000 4.916 120 Y HA -0.249 4.301 4.550 0.000 0.000 0.283 120 Y C 0.865 176.749 175.900 -0.026 0.000 0.814 120 Y CA -0.388 57.697 58.100 -0.025 0.000 1.657 120 Y CB -1.186 37.267 38.460 -0.013 0.000 1.042 120 Y HN 0.950 nan 8.280 nan 0.000 0.539 121 G N 0.929 109.797 108.800 0.113 0.000 2.588 121 G HA2 -0.386 3.574 3.960 0.000 0.000 0.273 121 G HA3 -0.386 3.574 3.960 0.000 0.000 0.273 121 G C 0.116 175.046 174.900 0.050 0.000 1.211 121 G CA 0.589 45.722 45.100 0.055 0.000 0.958 121 G HN 1.137 nan 8.290 nan 0.000 0.543 122 T N 2.045 116.626 114.554 0.046 0.000 1.525 122 T HA -0.105 4.245 4.350 0.000 0.000 0.707 122 T C 0.850 175.567 174.700 0.029 0.000 0.997 122 T CA 2.132 64.254 62.100 0.037 0.000 3.716 122 T CB -0.717 68.178 68.868 0.046 0.000 1.813 122 T HN 0.744 nan 8.240 nan 0.000 0.351 123 K N 2.827 123.240 120.400 0.021 0.000 2.202 123 K HA 0.201 4.521 4.320 0.000 0.000 0.238 123 K C 0.530 177.139 176.600 0.015 0.000 1.070 123 K CA -0.706 55.591 56.287 0.016 0.000 0.859 123 K CB 0.148 32.657 32.500 0.014 0.000 1.140 123 K HN 0.453 nan 8.250 nan 0.000 0.515 124 K N 3.283 123.690 120.400 0.011 0.000 2.237 124 K HA 0.063 4.383 4.320 0.000 0.000 0.283 124 K C -2.229 174.376 176.600 0.010 0.000 1.080 124 K CA -1.636 54.656 56.287 0.010 0.000 0.965 124 K CB -0.075 32.429 32.500 0.007 0.000 1.098 124 K HN 0.201 nan 8.250 nan 0.000 0.434 125 P HA -0.007 nan 4.420 nan 0.000 0.264 125 P C -0.755 176.550 177.300 0.008 0.000 1.236 125 P CA -0.344 62.762 63.100 0.010 0.000 0.811 125 P CB 0.590 32.297 31.700 0.011 0.000 0.840 126 K N 3.580 123.984 120.400 0.007 0.000 2.513 126 K HA -0.155 4.165 4.320 0.000 0.000 0.275 126 K C 1.220 177.823 176.600 0.006 0.000 1.025 126 K CA 0.762 57.053 56.287 0.006 0.000 1.125 126 K CB -0.196 32.307 32.500 0.005 0.000 0.843 126 K HN 0.414 nan 8.250 nan 0.000 0.486 127 E N 3.727 123.930 120.200 0.005 0.000 2.394 127 E HA -0.233 4.117 4.350 0.000 0.000 0.202 127 E C 0.181 176.784 176.600 0.004 0.000 1.029 127 E CA 0.931 57.334 56.400 0.005 0.000 0.855 127 E CB -0.213 29.489 29.700 0.004 0.000 0.770 127 E HN 0.787 nan 8.360 nan 0.000 0.527 128 A N -0.699 122.123 122.820 0.004 0.000 2.687 128 A HA -0.111 4.209 4.320 0.000 0.000 0.299 128 A C 0.253 177.839 177.584 0.003 0.000 1.497 128 A CA 0.993 53.032 52.037 0.004 0.000 0.751 128 A CB -1.858 17.145 19.000 0.004 0.000 1.048 128 A HN 0.509 nan 8.150 nan 0.000 0.464 129 A N 0.000 122.822 122.820 0.003 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486